2-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenoxy]phenyl]ethanenitrile

Systemtic Name: 2-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenoxy]phenyl]ethanenitrile Openeye Name: 2-[4-[4-[[(3S)-3-methyl-1-piperidyl]sulfonyl]-2-nitro-phenoxy]phenyl]acetonitrile CAS Name: 2-[4-[4-[[(3S)-3-methyl-1-piperidinyl]sulfonyl]-2-nitrophenoxy]phenyl]acetonitrile IUPAC Name: 2-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile Traditional Name: 2-[4-[4-[(3S)-3-methylpiperidino]sulfonyl-2-nitro-phenoxy]phenyl]acetonitrile Formula: C20H21N3O5S MolecularWeight: 415.46284

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=C(C=C3)CC#N)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=C(C=C3)CC#N)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O5S/c1-15-3-2-12-22(14-15)29(26,27)18-8-9-20(19(13-18)23(24)25)28-17-6-4-16(5-7-17)10-11-21/h4-9,13,15H,2-3,10,12,14H2,1H3/t15-/m0/s1